在具有图形处理单元的多金属系统上实现多引用计算
Valay Agarawal1, Rishu Khurana1,2, Cong Liu2
1Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
Journal of chemical theory and computation
|July 17, 2025
概括
这项研究加速了使用多个GPU的多金属系统的多引用波函数计算. 这可以更快地预测化学性质,并设计新型材料.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 高性能计算 高性能计算
背景情况:
- 多金属系统的高效建模对于预测化学性质和设计新材料至关重要.
- 当前的计算方法对复杂的系统来说可能是耗时的.
研究的目的:
- 实施和评估一个多GPU加速局部化主动空间自相一致场 (LASSCF) 方法.
- 为了证明并行LASSCF计算的性能提升和可扩展性.
主要方法:
- 使用多个图形处理单元 (GPU) 进行并行计算.
- 采用密度配件来降低内存需求.
- 在多金属催化剂系统上进行LASSCF计算.
主要成果:
- 在LASSCF计算的总运行时间中实现了5-10倍的加速.
- 证明了多GPU计算节点的高效利用.
- 在NVIDIA A100和Intel Max系列GPU上观察到可比的性能,表明性能可移植性.
结论:
- 多GPU实现显著加快了对多金属系统的LASSCF计算.
- 这种方法有助于更快的材料性能预测和设计.
- 该方法对超大规模计算环境具有前景.
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